TY - JOUR
T1 - Quantum chemistry study on absorption spectra, electronic and electrical properties of organic dye on anatase(001)
AU - Lv, Chen
AU - Ogiya, Kei
AU - Suzuki, Ai
AU - Sahnoun, Riadh
AU - Koyama, Michihisa
AU - Tsuboi, Hideyuki
AU - Hatakeyama, Nozomu
AU - Endou, Akira
AU - Takaba, Hiromitsu
AU - Del Carpio, Carlos A.
AU - Deka, Ramesh C.
AU - Kubo, Momoji
AU - Miyamoto, Akira
PY - 2010/4/1
Y1 - 2010/4/1
N2 - As the most reactive surface, the stoichiometric O-bridge terminated anatase(001) surface attracted considerable attentions in many application fields. The interfacial electron transfer in dye-sensitized anatase(001) plays a principal role in a variety of photoinduced reactions. In the present work, the UV-vis absorption spectrum of TiO 2 bulk and different surface models were calculated by means of tight-binding quantum chemical molecular dynamics program "Colors-excite" for the first time. The thickness dependence on electronic and electrical properties of anatase(001) surface was achieved. The anatase(001) surface with a thickness of 1.0 nm shows excellent electronic and electrical properties. Moreover, the most suitable binding mode (dissociative adsorption) and absorption spectra of perylene with acrylic acid (PAA) on the optimum anatase(001) were investigated. A significant red-shift was observed from the UV-vis absorption spectrum of PAA/anatase(001 ) system. The redshift occurring when PAA adsorbed on anatase(001) surface suggests that PAA/anatase(001) may be potential candidate for dye-sensitized solar cell. This study also proposed an effective computational tool "Colors-excite" to study of the electronic excitation properties for both molecular and periodic systems
AB - As the most reactive surface, the stoichiometric O-bridge terminated anatase(001) surface attracted considerable attentions in many application fields. The interfacial electron transfer in dye-sensitized anatase(001) plays a principal role in a variety of photoinduced reactions. In the present work, the UV-vis absorption spectrum of TiO 2 bulk and different surface models were calculated by means of tight-binding quantum chemical molecular dynamics program "Colors-excite" for the first time. The thickness dependence on electronic and electrical properties of anatase(001) surface was achieved. The anatase(001) surface with a thickness of 1.0 nm shows excellent electronic and electrical properties. Moreover, the most suitable binding mode (dissociative adsorption) and absorption spectra of perylene with acrylic acid (PAA) on the optimum anatase(001) were investigated. A significant red-shift was observed from the UV-vis absorption spectrum of PAA/anatase(001 ) system. The redshift occurring when PAA adsorbed on anatase(001) surface suggests that PAA/anatase(001) may be potential candidate for dye-sensitized solar cell. This study also proposed an effective computational tool "Colors-excite" to study of the electronic excitation properties for both molecular and periodic systems
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U2 - 10.1166/jnn.2010.1398
DO - 10.1166/jnn.2010.1398
M3 - Article
C2 - 20355445
AN - SCOPUS:77954987792
SN - 1533-4880
VL - 10
SP - 2434
EP - 2443
JO - Journal of nanoscience and nanotechnology
JF - Journal of nanoscience and nanotechnology
IS - 4
ER -